ID: ALA190961
Chembl Id: CHEMBL190961
PubChem CID: 11521717
Max Phase: Preclinical
Molecular Formula: C16H16O3
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1cccc(OCCc2ccccc2)c1
Standard InChI: InChI=1S/C16H16O3/c17-16(18)12-14-7-4-8-15(11-14)19-10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,17,18)
Standard InChI Key: OALSRRFAECYMBO-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 256.30 | Molecular Weight (Monoisotopic): 256.1099 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.09 | CX Basic pKa: ┄ | CX LogP: 3.47 | CX LogD: 0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.39 |
| 1. Chen W, Wu H, Hernandez RJ, Mehta AK, Ticku MK, France CP, Coop A.. (2005) Ethers of 3-hydroxyphenylacetic acid as selective gamma-hydroxybutyric acid receptor ligands., 15 (13): [PMID:15927467] [10.1016/j.bmcl.2005.05.011] |
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